Molecule card · MolClass #19423

934

934: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 19423
InChIKey: NXVHWZWNOYBQDB-XMMPIXPASA-N
Canonical SMILES: CC1CCN(CC1)C(=O)C(Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3ccc4ccccc4(c3)
Standard InChI: InChI=1S/C26H30N4O3S/c1-18-11-13-30(14-12-18)26(31)24(16-19-5-4-8-22(15-19)25(27)28)29-34(32,33)23-10-9-20-6-2-3-7-21(20)17-23/h2-10,15,17-18,24,29H,11-14,16H2,1H3,(H3,27,28)/t24-/m1/s1
Stored Murcko scaffold: S(NC([CH]N1CCCCC1)Cc2ccccc2)c3ccc4ccccc4c3

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

912#19407
1431#19920
1863#20337
1881#20355
2433#20881
2781#21209
2872#21294
2907#21326
3901#22268
3937#22304
4493#22836
4920#23242

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 478.608 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.404; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 934